Title: Computationally designed novel drug for the regulation of protein expression levels of BCL-2 family

Authors: Iftikhar Aslam Tayubi; Sayane Shome; Hamza A.S. Abujabal

Addresses: Faculty of Computing and Information Technology, King Abdulaziz University, Rabigh 21911, Saudi Arabia ' Bioinformatics and Computational Biology Program, Iowa State University, Ames, IA 50011, USA ' Faculty of Computing and Information Technology, King Abdulaziz University, Rabigh 21911, Saudi Arabia

Abstract: One of the key regulatory proteins in apoptosis, B-Cell Lymphoma 2 and its family exhibit irregular levels in autistic cerebellum. The objective of this research study is to formulate a drug which aids in regulation of the protein expression levels of B-cell CLL/lymphoma 2 (BCL-2) family. A novel drug was designed with Navitoclax and BAX Channel inhibitor as primary components. The novel drug displayed satisfactory binding properties with the regulatory proteins. The novel drug displayed non-carcinogenic and nonmutagenic properties when tested with TOPKAT pipeline. Computational analysis suggested some symptoms of mild irritancy and predicted drug as not readily aerobic biodegradable. The entire set of calculated absorption, distribution, metabolism, excretion and toxicity (ADMET) and the pharmacological properties of the drug suggest it can be tested for experimental studies as a candidate drug.

Keywords: B-cell lymphoma 2; BCL-2 family; drug design; pharmacology; cancer; apoptosis regulation; cell death; protein expression levels; autistic cerebellum; B-cell CLL/lymphoma 2; binding properties; absorption; distribution; metabolism; excretion; toxicity; ADMET; pharmacological properties.

DOI: 10.1504/IJCBDD.2016.078285

International Journal of Computational Biology and Drug Design, 2016 Vol.9 No.3, pp.247 - 260

Received: 09 May 2015
Accepted: 22 Oct 2015

Published online: 14 Aug 2016 *

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